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La2Si5Os2Ru

Alexandria ALEX

Alex-ID: agm042668356 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Si5Os2Ru
Alex-ID
agm042668356
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
353.09
ų
Cell a
8.2885
Å
Cell b
8.2885
Å
Cell c
5.9215
Å
α angle
70.30
°
β angle
109.70
°
γ angle
86.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Si5Os2Ru
La
4.00 · 20.0%
Si
10.00 · 50.0%
Os
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.7224
eV/atom
Corrected total energy
-151.8579
eV
Raw total energy
-151.8579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
10.7916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

La2Si5Os3 La2Si5Ru3

Computed at

2024-12-30 01:42:41

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042668356).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm042668356
data_agm042668356
_cell_length_a     8.28846
_cell_length_b     8.28846
_cell_length_c     5.92153
_cell_angle_alpha  70.30414
_cell_angle_beta   109.69586
_cell_angle_gamma  86.20033
_cell_volume       353.09278
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.86592 0.39666 0.24260 1.00000
  La2 La 0.39666 0.86592 0.25740 1.00000
  La3 La 0.13408 0.60334 0.75740 1.00000
  La4 La 0.60334 0.13408 0.74260 1.00000
  Si1 Si 0.05640 0.74086 0.16133 1.00000
  Si2 Si 0.74086 0.05640 0.33867 1.00000
  Si3 Si 0.94360 0.25914 0.83867 1.00000
  Si4 Si 0.25914 0.94360 0.66133 1.00000
  Si5 Si 0.51105 0.51105 0.25000 1.00000
  Si6 Si 0.48895 0.48895 0.75000 1.00000
  Si7 Si 0.20960 0.20960 0.25000 1.00000
  Si8 Si 0.79040 0.79040 0.75000 1.00000
  Si9 Si 0.77038 0.77038 0.25000 1.00000
  Si10 Si 0.22962 0.22962 0.75000 1.00000
  Os1 Os 0.25640 0.45922 0.36694 1.00000
  Os2 Os 0.45922 0.25640 0.13306 1.00000
  Os3 Os 0.74360 0.54078 0.63306 1.00000
  Os4 Os 0.54078 0.74360 0.86694 1.00000
  Ru1 Ru 0.00266 0.00266 0.25000 1.00000
  Ru2 Ru 0.99734 0.99734 0.75000 1.00000
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